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{
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{
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{
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"formula_full": "Na4 Mn2 O8",
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"updated_at": "2021-11-28T01:36:11.702000Z",
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},
{
"id": "mp-9435",
"created_at": "2022-09-04T14:42:44.373076Z",
"structure_string": "La6 Zr2 Sb10\n1.0\n4.827401 -8.361303 0.000000\n4.827401 8.361303 0.000000\n0.000000 0.000000 6.421244\nLa Zr Sb\n6 2 10\ndirect\n0.382300 0.000000 0.750000 La\n0.382300 0.382300 0.250000 La\n0.000000 0.617700 0.250000 La\n0.000000 0.382300 0.750000 La\n0.617700 0.617700 0.750000 La\n0.617700 0.000000 0.250000 La\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.000000 Sb\n0.740103 0.000000 0.750000 Sb\n0.740103 0.740103 0.250000 Sb\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.000000 Sb\n0.259897 0.000000 0.250000 Sb\n0.259897 0.259897 0.750000 Sb\n0.000000 0.740103 0.750000 Sb\n0.000000 0.259897 0.250000 Sb\n",
"nsites": 18,
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"elements": [
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"Zr",
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],
"chemical_system": "La-Sb-Zr",
"density": 7.154755847931877,
"density_atomic": 0.03472449980663989,
"volume": 518.3659980771877,
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"formula_full": "La6 Zr2 Sb10",
"formula_reduced": "La3ZrSb5",
"formula_anonymous": "AB3C5",
"energy": -109.31616982,
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"spacegroup": 193
},
{
"id": "mp-17391",
"created_at": "2022-09-04T14:42:44.374573Z",
"structure_string": "Sm9 Rh6\n1.0\n6.118573 -4.401757 0.000000\n6.118573 4.401757 0.000000\n2.951909 0.000000 6.935317\nSm Rh\n9 6\ndirect\n0.338221 0.834355 0.108069 Sm\n0.108069 0.338221 0.834355 Sm\n0.834355 0.108069 0.338221 Sm\n0.165645 0.891931 0.661779 Sm\n0.891931 0.661779 0.165645 Sm\n0.661779 0.165645 0.891931 Sm\n0.296890 0.296890 0.296890 Sm\n0.703110 0.703110 0.703110 Sm\n0.500000 0.500000 0.500000 Sm\n0.455517 0.090324 0.663851 Rh\n0.090324 0.663851 0.455517 Rh\n0.663851 0.455517 0.090324 Rh\n0.544483 0.909676 0.336149 Rh\n0.909676 0.336149 0.544483 Rh\n0.336149 0.544483 0.909676 Rh\n",
"nsites": 15,
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"elements": [
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"density": 8.759738510262848,
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"formula_full": "Sm9 Rh6",
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"energy": -96.70268832,
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},
{
"id": "mp-1199138",
"created_at": "2022-09-04T14:42:44.457244Z",
"structure_string": "Mg2 H36 Br4 O18\n1.0\n0.000000 -6.522468 0.000000\n-6.030097 3.261234 0.249386\n0.104597 0.000000 -16.155847\nMg H Br O\n2 36 4 18\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.725219 0.449946 0.957174 H\n0.275274 0.550054 0.542826 H\n0.274781 0.550054 0.042826 H\n0.724726 0.449946 0.457174 H\n0.728329 0.437238 0.055118 H\n0.291091 0.562762 0.444882 H\n0.271671 0.562762 0.944882 H\n0.708909 0.437238 0.555118 H\n0.824931 0.616158 0.825384 H\n0.208773 0.383842 0.674616 H\n0.175069 0.383842 0.174616 H\n0.791227 0.616158 0.325384 H\n0.525483 0.971856 0.831323 H\n0.553627 0.028144 0.668677 H\n0.474517 0.028144 0.168677 H\n0.446373 0.971856 0.331323 H\n0.068726 0.864466 0.926462 H\n0.204260 0.135534 0.573538 H\n0.931274 0.135534 0.073538 H\n0.795740 0.864466 0.426462 H\n0.787434 0.092919 0.864809 H\n0.694515 0.907081 0.635191 H\n0.212566 0.907081 0.135191 H\n0.305485 0.092919 0.364809 H\n0.330177 0.122517 0.766816 H\n0.207660 0.877483 0.733184 H\n0.669823 0.877483 0.233184 H\n0.792340 0.122517 0.266816 H\n0.214917 0.122359 0.917381 H\n0.092558 0.877641 0.582619 H\n0.785083 0.877641 0.082619 H\n0.907442 0.122359 0.417381 H\n0.712261 0.726887 0.881722 H\n0.985374 0.273113 0.618278 H\n0.287739 0.273113 0.118278 H\n0.014626 0.726887 0.381722 H\n0.833221 0.655553 0.177864 Br\n0.177669 0.344447 0.322136 Br\n0.166779 0.344447 0.822136 Br\n0.822331 0.655553 0.677864 Br\n0.211253 0.999046 0.947759 O\n0.212207 0.000954 0.552241 O\n0.788747 0.000954 0.052241 O\n0.787793 0.999046 0.447759 O\n0.679700 0.345542 0.002768 O\n0.334158 0.654458 0.497232 O\n0.320300 0.654458 0.997232 O\n0.665842 0.345542 0.502768 O\n0.628189 0.978987 0.878569 O\n0.649201 0.021013 0.621431 O\n0.371811 0.021013 0.121431 O\n0.350799 0.978987 0.378569 O\n0.810632 0.653993 0.884098 O\n0.156639 0.346007 0.615902 O\n0.189368 0.346007 0.115902 O\n0.843361 0.653993 0.384098 O\n0.363606 0.000000 0.750000 O\n0.636394 0.000000 0.250000 O\n",
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"elements": [
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"O"
],
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"density": 1.8101719899400301,
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"volume": 635.2573329892401,
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"formula_full": "Mg2 H36 Br4 O18",
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"spacegroup": 15
},
{
"id": "mp-12761",
"created_at": "2022-09-04T14:42:44.692021Z",
"structure_string": "Be1 Au2\n1.0\n-1.469731 1.469731 5.114479\n1.469731 -1.469731 5.114479\n1.469731 1.469731 -5.114479\nBe Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.358403 0.358403 0.000000 Au\n0.641597 0.641597 0.000000 Au\n",
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"density": 15.141123901598716,
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"volume": 44.1913328173075,
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{
"id": "mp-774926",
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"structure_string": "Eu4 H16 S8 N4 O32\n1.0\n7.220849 0.000000 0.000000\n0.000000 8.996478 0.000000\n0.000000 0.257261 10.876215\nEu H S N O\n4 16 8 4 32\ndirect\n0.329119 0.947667 0.848088 Eu\n0.170881 0.947667 0.348088 Eu\n0.829119 0.052333 0.651912 Eu\n0.670881 0.052333 0.151912 Eu\n0.548208 0.649090 0.653095 H\n0.951792 0.649090 0.153095 H\n0.769264 0.601593 0.617967 H\n0.730736 0.601593 0.117967 H\n0.668679 0.536270 0.747995 H\n0.831321 0.536270 0.247995 H\n0.100408 0.526515 0.887824 H\n0.399592 0.526515 0.387824 H\n0.600408 0.473485 0.612176 H\n0.899592 0.473485 0.112176 H\n0.168679 0.463730 0.752005 H\n0.331321 0.463730 0.252005 H\n0.269264 0.398407 0.882033 H\n0.230736 0.398407 0.382033 H\n0.048208 0.350910 0.846905 H\n0.451792 0.350910 0.346905 H\n0.832238 0.825139 0.886807 S\n0.667762 0.825139 0.386807 S\n0.164615 0.736600 0.584829 S\n0.335385 0.736600 0.084829 S\n0.664615 0.263400 0.915171 S\n0.835385 0.263400 0.415171 S\n0.332238 0.174861 0.613193 S\n0.167762 0.174861 0.113193 S\n0.646618 0.565977 0.657107 N\n0.853382 0.565977 0.157107 N\n0.146618 0.434023 0.842893 N\n0.353382 0.434023 0.342893 N\n0.988604 0.899444 0.816491 O\n0.511396 0.899444 0.316491 O\n0.672883 0.885762 0.511559 O\n0.664814 0.871021 0.811470 O\n0.049783 0.873555 0.558071 O\n0.827117 0.885762 0.011559 O\n0.835186 0.871021 0.311470 O\n0.450217 0.873555 0.058071 O\n0.307084 0.768481 0.679828 O\n0.192916 0.768481 0.179828 O\n0.241899 0.712322 0.964524 O\n0.258101 0.712322 0.464524 O\n0.849023 0.663664 0.890862 O\n0.650977 0.663664 0.390862 O\n0.048373 0.611339 0.623456 O\n0.451627 0.611339 0.123456 O\n0.548373 0.388661 0.876544 O\n0.951627 0.388661 0.376544 O\n0.349023 0.336336 0.609138 O\n0.150977 0.336336 0.109138 O\n0.741899 0.287678 0.535476 O\n0.758101 0.287678 0.035476 O\n0.807084 0.231519 0.820172 O\n0.692916 0.231519 0.320172 O\n0.549783 0.126445 0.941929 O\n0.164814 0.128979 0.688530 O\n0.172883 0.114238 0.988441 O\n0.950217 0.126445 0.441929 O\n0.335186 0.128979 0.188530 O\n0.327117 0.114238 0.488441 O\n0.488604 0.100556 0.683509 O\n0.011396 0.100556 0.183509 O\n",
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"volume": 706.5429538059557,
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"formula_full": "Eu4 H16 S8 N4 O32",
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{
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"structure_string": "Nd1 Si2 Ru2\n1.0\n-2.112279 2.112279 4.916098\n2.112279 -2.112279 4.916098\n2.112279 2.112279 -4.916098\nNd Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.635667 0.635667 0.000000 Si\n0.364333 0.364333 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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"formula_full": "Nd1 Si2 Ru2",
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{
"id": "mp-721324",
"created_at": "2022-09-04T14:42:44.400960Z",
"structure_string": "Gd4 Mo6 O24\n1.0\n7.514319 0.000000 0.000000\n0.000000 7.514319 0.000000\n0.000000 0.000000 10.815304\nGd Mo O\n4 6 24\ndirect\n0.687407 0.187407 0.261811 Gd\n0.312593 0.812593 0.261811 Gd\n0.187407 0.312593 0.738189 Gd\n0.812593 0.687407 0.738189 Gd\n0.707245 0.207245 0.643038 Mo\n0.292755 0.792755 0.643038 Mo\n0.207245 0.292755 0.356962 Mo\n0.792755 0.707245 0.356962 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.695145 0.195145 0.478958 O\n0.304855 0.804855 0.478958 O\n0.195145 0.304855 0.521042 O\n0.804855 0.695145 0.521042 O\n0.126837 0.626837 0.689598 O\n0.873163 0.373163 0.689598 O\n0.626837 0.873163 0.310402 O\n0.373163 0.126837 0.310402 O\n0.275485 0.503843 0.298354 O\n0.724515 0.496157 0.298354 O\n0.003843 0.775485 0.298354 O\n0.996157 0.224515 0.298354 O\n0.503843 0.724515 0.701646 O\n0.496157 0.275485 0.701646 O\n0.224515 0.003843 0.701646 O\n0.775485 0.996157 0.701646 O\n0.310775 0.459182 0.903224 O\n0.689225 0.540818 0.903224 O\n0.959182 0.810775 0.903224 O\n0.040818 0.189225 0.903224 O\n0.459182 0.689225 0.096776 O\n0.540818 0.310775 0.096776 O\n0.189225 0.959182 0.096776 O\n0.810775 0.040818 0.096776 O\n",
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"volume": 610.6860325720955,
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"formula_full": "Gd4 Mo6 O24",
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{
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"structure_string": "Eu4 Sb4 Pt4\n1.0\n4.679978 0.000000 0.000000\n0.000000 7.590285 0.000000\n0.000000 0.000000 8.009446\nEu Sb Pt\n4 4 4\ndirect\n0.750000 0.491299 0.804145 Eu\n0.250000 0.008701 0.304145 Eu\n0.750000 0.991299 0.695855 Eu\n0.250000 0.508701 0.195855 Eu\n0.250000 0.683915 0.590332 Sb\n0.250000 0.183915 0.909668 Sb\n0.750000 0.316085 0.409668 Sb\n0.750000 0.816085 0.090332 Sb\n0.250000 0.804557 0.914159 Pt\n0.250000 0.304557 0.585841 Pt\n0.750000 0.695443 0.414159 Pt\n0.750000 0.195443 0.085841 Pt\n",
"nsites": 12,
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"elements": [
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],
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"density": 10.944595889168259,
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"volume": 284.51447878676254,
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"formula_full": "Eu4 Sb4 Pt4",
"formula_reduced": "EuSbPt",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:10.054000Z",
"spacegroup": 62
},
{
"id": "mp-1212214",
"created_at": "2022-09-04T14:42:44.408523Z",
"structure_string": "Ho10 Tl6\n1.0\n8.010234 0.000000 0.000000\n0.000000 8.010234 0.000000\n-4.005117 -4.005117 7.180422\nHo Tl\n10 6\ndirect\n0.312158 0.812158 0.302805 Ho\n0.687842 0.187842 0.697195 Ho\n0.990647 0.490647 0.302805 Ho\n0.490647 0.312158 0.302805 Ho\n0.187842 0.009353 0.697195 Ho\n0.009353 0.509353 0.697195 Ho\n0.509353 0.687842 0.697195 Ho\n0.812158 0.990647 0.302805 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.635240 0.135240 0.000000 Tl\n0.364760 0.864760 0.000000 Tl\n0.864760 0.635240 0.000000 Tl\n0.135240 0.364760 0.000000 Tl\n0.250000 0.250000 0.500000 Tl\n0.750000 0.750000 0.500000 Tl\n",
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"elements": [
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],
"chemical_system": "Ho-Tl",
"density": 10.364244513046499,
"density_atomic": 0.03472798677714159,
"volume": 460.72351105971416,
"volume_molar": 17.340886469018848,
"formula_full": "Ho10 Tl6",
"formula_reduced": "Ho5Tl3",
"formula_anonymous": "A3B5",
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"updated_at": "2021-11-28T01:35:57.197000Z",
"spacegroup": 140
},
{
"id": "mp-1202461",
"created_at": "2022-09-04T14:42:44.427901Z",
"structure_string": "Li2 Ca4 Mn4 Si10 H2 O30\n1.0\n6.922236 0.000000 0.000000\n-0.622242 7.749538 0.000000\n-0.457534 -3.364085 11.392101\nLi Ca Mn Si H O\n2 4 4 10 2 30\ndirect\n0.666955 0.344533 0.877097 Li\n0.333045 0.655467 0.122903 Li\n0.860940 0.193879 0.058478 Ca\n0.139060 0.806121 0.941522 Ca\n0.715704 0.764205 0.476944 Ca\n0.284296 0.235795 0.523056 Ca\n0.938050 0.407595 0.352703 Mn\n0.061950 0.592405 0.647297 Mn\n0.822724 0.954812 0.763168 Mn\n0.177276 0.045188 0.236832 Mn\n0.650610 0.720911 0.948163 Si\n0.349390 0.279089 0.051837 Si\n0.577541 0.535660 0.679373 Si\n0.422459 0.464340 0.320627 Si\n0.784690 0.192670 0.549791 Si\n0.215310 0.807330 0.450209 Si\n0.702999 0.002772 0.281607 Si\n0.297001 0.997228 0.718393 Si\n0.891444 0.659385 0.154509 Si\n0.108556 0.340615 0.845491 Si\n0.514566 0.073657 0.880550 H\n0.485434 0.926343 0.119450 H\n0.455466 0.792608 0.009166 O\n0.544534 0.207392 0.990834 O\n0.809366 0.877089 0.932442 O\n0.190634 0.122911 0.067558 O\n0.589413 0.558542 0.823735 O\n0.410587 0.441458 0.176265 O\n0.746954 0.673318 0.652000 O\n0.253046 0.326682 0.348000 O\n0.637708 0.458829 0.375027 O\n0.362292 0.541171 0.624973 O\n0.620494 0.318221 0.622762 O\n0.379506 0.681779 0.377238 O\n0.835796 0.037531 0.608352 O\n0.164204 0.962469 0.391648 O\n0.964828 0.322305 0.525938 O\n0.035172 0.677695 0.474062 O\n0.661878 0.071718 0.422243 O\n0.338122 0.928282 0.577757 O\n0.871809 0.124787 0.241628 O\n0.128191 0.875213 0.758372 O\n0.507287 0.000390 0.789594 O\n0.492713 0.999610 0.210406 O\n0.763409 0.792780 0.257376 O\n0.236591 0.207220 0.742624 O\n0.930288 0.479722 0.190001 O\n0.069712 0.520278 0.809999 O\n0.911690 0.228676 0.868701 O\n0.088310 0.771324 0.131299 O\n0.751541 0.602362 0.028788 O\n0.248459 0.397638 0.971212 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Li-Mn-O-Si",
"density": 3.1432649081048973,
"density_atomic": 0.0850897608711853,
"volume": 611.1193575772431,
"volume_molar": 7.077397677867174,
"formula_full": "Li2 Ca4 Mn4 Si10 H2 O30",
"formula_reduced": "LiCa2Mn2Si5HO15",
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"energy": -413.92487774,
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"updated_at": "2021-11-28T01:35:57.036000Z",
"spacegroup": 2
}
]
}